PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentoxy)butanoyl]amino]-2-methoxy-benzoic acid (C28H31Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C1OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)OC)(C)C)C

InChI

InChI=1S/C28H31Cl2NO7/c1-27(2)10-11-28(3,4)26(27)38-25(36)21(32)14-23(33)31(15-16-6-9-19(29)20(30)12-16)17-7-8-18(24(34)35)22(13-17)37-5/h6-9,12-13,26H,10-11,14-15H2,1-5H3,(H,34,35)

InChIKey

JXRLTMKMUNIQTI-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentyl)oxybutanoyl]amino]-2-methoxybenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.15505	220.6
[M+Na]+	586.13699	226.7
[M-H]-	562.14049	230.2
[M+NH4]+	581.18159	231.8
[M+K]+	602.11093	223.8
[M+H-H2O]+	546.14503	216.3
[M+HCOO]-	608.14597	228.9
[M+CH3COO]-	622.16162	252.7
[M+Na-2H]-	584.12244	214.5
[M]+	563.14722	230.9
[M]-	563.14832	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.15505

220.6

[M+Na]+

586.13699

226.7

[M-H]-

562.14049

230.2

[M+NH4]+

581.18159

231.8

[M+K]+

602.11093

223.8

[M+H-H2O]+

546.14503

216.3

[M+HCOO]-

608.14597

228.9

[M+CH3COO]-

622.16162

252.7

[M+Na-2H]-

584.12244

214.5

[M]+

563.14722

230.9

[M]-

563.14832

230.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentoxy)butanoyl]amino]-2-methoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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